CID 3831004

1-isothiocyanato-2-methylcyclohexane

Structural Information

Molecular Formula
C8H13NS
SMILES
CC1CCCCC1N=C=S
InChI
InChI=1S/C8H13NS/c1-7-4-2-3-5-8(7)9-6-10/h7-8H,2-5H2,1H3
InChIKey
PZMGXEOAUNVRIR-UHFFFAOYSA-N
Compound name
1-isothiocyanato-2-methylcyclohexane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

155.07687 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 156.08415 133.8
[M+Na]+ 178.06609 144.3
[M+NH4]+ 173.11069 143.7
[M+K]+ 194.04003 135.1
[M-H]- 154.06959 137.2
[M+Na-2H]- 176.05154 139.1
[M]+ 155.07632 136.6
[M]- 155.07742 136.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe